• Formula : Rb2Cr2O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 13.332
    b = 7.552
    c = 7.734
    α = 90.0
    β = 92.04
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 2.8743 eV
    Direct Gap = 2.900 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of rubidium dichromate Rb2 Cr2 O7 (C2/c),
    Acta Chemica Scandinavica (1-27,1973-42,1988) 25, 35 (1971)

Band structure with spin-orbit coupling